GENERAL INFO
| Title: | /AsW As01W12O40-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115354 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO40W12 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.64 |
| System | 0.02 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -422.7788 | eV |
| Kinetic Energy | 412.9649 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.2279 | eV |
| XC Energy | -388.4695 | eV |
| Solvation | -5.1262 | eV |
| Total Bonding Energy | -458.6375 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000066902 |
| Orthogonalized Fragments: | 0.00053002437821 |
| SCF: | 0.00036319341966 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.39654447 | 7.08057943 | -2.04882396 | 11.17292458 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.80495760 | -35.14525256 | 11.01477839 | 4.08725724 | -8.00940472 | -19.89221484 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.016897 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.779 | 41.957 | 232.312 | 324.049 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 130.790 | 132.567 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 225.261 | 231.222 | |
| G (kJ.mol-1 // kcal.mol-1) | -44098.9 // -10539.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.100541 | -2.548143 | 2.554684 |
| W | -0.090604 | -2.566631 | -2.549327 |
| W | 0.146600 | 2.544509 | -2.575973 |
| W | -0.085356 | 2.544658 | 2.563223 |
| W | 2.556815 | -2.565891 | 0.117557 |
| W | 2.560243 | 2.553421 | -0.108245 |
| W | -2.503618 | 2.521106 | 0.095510 |
| W | -2.556758 | -2.544342 | -0.110988 |
| W | -2.524154 | -0.134354 | -2.587987 |
| W | -2.557744 | 0.106348 | 2.555471 |
| W | 2.564039 | -0.112622 | 2.553673 |
| W | 2.569596 | 0.091422 | -2.546553 |
| O | 0.965505 | -0.962462 | 0.978895 |
| O | -0.973690 | -0.975831 | -0.990956 |
| O | 0.987647 | 0.978535 | -0.988066 |
| O | -0.990973 | 0.997733 | 0.939224 |
| O | -3.000310 | -1.140062 | 1.148704 |
| O | 2.997829 | -1.162651 | -1.150097 |
| O | -2.963818 | 1.166372 | -1.116355 |
| O | 2.993570 | 1.150796 | 1.153467 |
| O | 1.147548 | -1.149095 | -2.994713 |
| O | 1.156382 | 1.160390 | 3.009131 |
| O | -1.142285 | 1.153234 | -2.980892 |
| O | -1.159290 | -1.139541 | 2.998412 |
| O | -1.131551 | 2.983827 | -1.129014 |
| O | -1.156471 | -2.984913 | 1.146901 |
| O | 1.148201 | 2.994345 | 1.146171 |
| O | 1.154330 | -3.005869 | -1.152457 |
| O | 3.408136 | -1.515943 | 1.513674 |
| O | -3.404311 | -1.485653 | -1.516204 |
| O | 3.410617 | 1.508264 | -1.515268 |
| O | -3.387492 | 1.527267 | 1.489354 |
| O | 1.507158 | -1.505504 | 3.403191 |
| O | 1.524825 | 1.510355 | -3.422962 |
| O | -1.510198 | 1.521316 | 3.390907 |
| O | -1.513326 | -1.516171 | -3.432597 |
| O | -1.518732 | -3.394674 | -1.523743 |
| O | -1.519626 | 3.386888 | 1.475308 |
| O | 1.505641 | -3.404148 | 1.514334 |
| O | 1.520623 | 3.409124 | -1.518383 |
| O | -0.220205 | -3.740033 | 3.750832 |
| O | 0.225066 | -3.761023 | -3.744161 |
| O | -0.201190 | 3.747513 | -3.752832 |
| O | 0.208130 | 3.762030 | 3.738927 |
| O | 3.749000 | -3.762413 | -0.197481 |
| O | 3.754860 | 3.747469 | 0.211317 |
| O | -3.774246 | 3.826330 | -0.228033 |
| O | -3.757428 | -3.734715 | 0.199345 |
| O | -3.735022 | 0.230154 | -3.751240 |
| O | -3.763539 | -0.193178 | 3.741943 |
| O | 3.758499 | 0.203565 | 3.748213 |
| O | 3.763745 | -0.229073 | -3.740610 |
| As | 0.003968 | 0.003545 | -0.019326 |
| H | -4.397058 | 3.818375 | -0.987553 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 82 |
| 3,+3 | 10 |
| 3,+1 | 39 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.100541 | -2.548143 | 2.554684 | 0.4361414E+07 |
| 2 | -0.090604 | -2.566631 | -2.549327 | 0.4361414E+07 |
| 3 | 0.146600 | 2.544509 | -2.575973 | 0.4361414E+07 |
| 4 | -0.085356 | 2.544658 | 2.563223 | 0.4361414E+07 |
| 5 | 2.556815 | -2.565891 | 0.117557 | 0.4361414E+07 |
| 6 | 2.560243 | 2.553421 | -0.108245 | 0.4361414E+07 |
| 7 | -2.503618 | 2.521106 | 0.095510 | 0.4361413E+07 |
| 8 | -2.556758 | -2.544342 | -0.110988 | 0.4361414E+07 |
| 9 | -2.524154 | -0.134354 | -2.587987 | 0.4361414E+07 |
| 10 | -2.557744 | 0.106348 | 2.555471 | 0.4361414E+07 |
| 11 | 2.564039 | -0.112622 | 2.553673 | 0.4361414E+07 |
| 12 | 2.569596 | 0.091422 | -2.546553 | 0.4361414E+07 |
| 13 | 0.965505 | -0.962462 | 0.978895 | 0.3190310E+03 |
| 14 | -0.973690 | -0.975831 | -0.990956 | 0.3190230E+03 |
| 15 | 0.987647 | 0.978535 | -0.988066 | 0.3190236E+03 |
| 16 | -0.990973 | 0.997733 | 0.939224 | 0.3190152E+03 |
| 17 | -3.000310 | -1.140062 | 1.148704 | 0.3188734E+03 |
| 18 | 2.997829 | -1.162651 | -1.150097 | 0.3188713E+03 |
| 19 | -2.963818 | 1.166372 | -1.116355 | 0.3189450E+03 |
| 20 | 2.993570 | 1.150796 | 1.153467 | 0.3188715E+03 |
| 21 | 1.147548 | -1.149095 | -2.994713 | 0.3188731E+03 |
| 22 | 1.156382 | 1.160390 | 3.009131 | 0.3188739E+03 |
| 23 | -1.142285 | 1.153234 | -2.980892 | 0.3188673E+03 |
| 24 | -1.159290 | -1.139541 | 2.998412 | 0.3188721E+03 |
| 25 | -1.131551 | 2.983827 | -1.129014 | 0.3189125E+03 |
| 26 | -1.156471 | -2.984913 | 1.146901 | 0.3188716E+03 |
| 27 | 1.148201 | 2.994345 | 1.146171 | 0.3188737E+03 |
| 28 | 1.154330 | -3.005869 | -1.152457 | 0.3188710E+03 |
| 29 | 3.408136 | -1.515943 | 1.513674 | 0.3189854E+03 |
| 30 | -3.404311 | -1.485653 | -1.516204 | 0.3189899E+03 |
| 31 | 3.410617 | 1.508264 | -1.515268 | 0.3189882E+03 |
| 32 | -3.387492 | 1.527267 | 1.489354 | 0.3190084E+03 |
| 33 | 1.507158 | -1.505504 | 3.403191 | 0.3189876E+03 |
| 34 | 1.524825 | 1.510355 | -3.422962 | 0.3189921E+03 |
| 35 | -1.510198 | 1.521316 | 3.390907 | 0.3189843E+03 |
| 36 | -1.513326 | -1.516171 | -3.432597 | 0.3189939E+03 |
| 37 | -1.518732 | -3.394674 | -1.523743 | 0.3189879E+03 |
| 38 | -1.519626 | 3.386888 | 1.475308 | 0.3190259E+03 |
| 39 | 1.505641 | -3.404148 | 1.514334 | 0.3189866E+03 |
| 40 | 1.520623 | 3.409124 | -1.518383 | 0.3189905E+03 |
| 41 | -0.220205 | -3.740033 | 3.750832 | 0.3194341E+03 |
| 42 | 0.225066 | -3.761023 | -3.744161 | 0.3194355E+03 |
| 43 | -0.201190 | 3.747513 | -3.752832 | 0.3194396E+03 |
| 44 | 0.208130 | 3.762030 | 3.738927 | 0.3194437E+03 |
| 45 | 3.749000 | -3.762413 | -0.197481 | 0.3194370E+03 |
| 46 | 3.754860 | 3.747469 | 0.211317 | 0.3194330E+03 |
| 47 | -3.774246 | 3.826330 | -0.228033 | 0.3186888E+03 |
| 48 | -3.757428 | -3.734715 | 0.199345 | 0.3194331E+03 |
| 49 | -3.735022 | 0.230154 | -3.751240 | 0.3194434E+03 |
| 50 | -3.763539 | -0.193178 | 3.741943 | 0.3194398E+03 |
| 51 | 3.758499 | 0.203565 | 3.748213 | 0.3194354E+03 |
| 52 | 3.763745 | -0.229073 | -3.740610 | 0.3194343E+03 |
| 53 | 0.003968 | 0.003545 | -0.019326 | 0.4276078E+05 |
| 54 | -4.397058 | 3.818375 | -0.987553 | 0.4409014E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -3.207441 | -3.189458 | 0.056557 | 0.2564437E+00 | 0.9267542E+00 | 0.3536940E+01 | 0.7696654E+01 | 0.1235846E-02 | 0.4516635E+00 | -0.6716384E+00 | -0.2199749E+00 |
| 57 | -2.987666 | -1.969576 | -0.857387 | 0.1392808E+00 | 0.5483555E+00 | 0.1020846E+01 | 0.4702942E+01 | 0.3117352E-01 | 0.1988461E+00 | -0.2606033E+00 | -0.6175721E-01 |
| 58 | -1.992263 | -2.977344 | -0.861170 | 0.1408526E+00 | 0.5552213E+00 | 0.1046881E+01 | 0.4732474E+01 | 0.3294027E-01 | 0.2020190E+00 | -0.2652326E+00 | -0.6321366E-01 |
| 61 | -1.807887 | -2.762824 | 0.558501 | 0.1419068E+00 | 0.5982989E+00 | 0.1134128E+01 | 0.4446660E+01 | 0.9161478E-02 | 0.2105678E+00 | -0.2715609E+00 | -0.6099307E-01 |
| 63 | -1.727384 | -1.722046 | -0.542709 | 0.4656278E-01 | 0.1917041E+00 | 0.8723079E-01 | 0.2166274E+01 | 0.1120260E-01 | 0.4925417E-01 | -0.5058230E-01 | -0.1328139E-02 |
| 66 | -1.766043 | 2.749716 | -0.558539 | 0.1567016E+00 | 0.6559015E+00 | 0.1385373E+01 | 0.4785165E+01 | 0.1670493E-01 | 0.2400918E+00 | -0.3162082E+00 | -0.7611641E-01 |
| 68 | -1.964071 | 2.961632 | 0.832555 | 0.1584727E+00 | 0.6216332E+00 | 0.1338177E+01 | 0.5144422E+01 | 0.2921942E-01 | 0.2368532E+00 | -0.3182980E+00 | -0.8144487E-01 |
| 69 | 1.723660 | -1.726565 | 0.539463 | 0.4435026E-01 | 0.1808682E+00 | 0.7676160E-01 | 0.2117116E+01 | 0.1133042E-01 | 0.4609965E-01 | -0.4698225E-01 | -0.8826071E-03 |
| 71 | -0.475830 | 0.482905 | 0.439875 | 0.1843412E+00 | 0.5053209E+00 | 0.1344240E+01 | 0.8142351E+01 | 0.9379544E-02 | 0.2556577E+00 | -0.3849851E+00 | -0.1293274E+00 |
| 78 | -0.467101 | -0.467833 | -0.487826 | 0.1889131E+00 | 0.5293621E+00 | 0.1444758E+01 | 0.8096493E+01 | 0.7894981E-03 | 0.2668094E+00 | -0.4012782E+00 | -0.1344689E+00 |
| 82 | -0.005086 | -0.008142 | -2.876191 | 0.5618478E-02 | 0.2247830E-01 | 0.6998774E-03 | 0.5443532E+00 | 0.2446358E+01 | 0.4256222E-02 | -0.2892870E-02 | 0.1363353E-02 |
| 87 | 1.735714 | 1.728097 | -0.539867 | 0.4685079E-01 | 0.1931049E+00 | 0.8867595E-01 | 0.2172775E+01 | 0.1104884E-01 | 0.4966637E-01 | -0.5105653E-01 | -0.1390157E-02 |
| 91 | 0.880435 | 1.981502 | -3.008692 | 0.1513407E+00 | 0.5940825E+00 | 0.1220461E+01 | 0.4985318E+01 | 0.4282833E-01 | 0.2224175E+00 | -0.2963144E+00 | -0.7389687E-01 |
| 93 | -0.028110 | 2.887589 | 0.043401 | 0.5804265E-02 | 0.2354034E-01 | 0.7694567E-03 | 0.5487557E+00 | 0.2583173E+01 | 0.4461636E-02 | -0.3038187E-02 | 0.1423450E-02 |
| 94 | 1.995221 | 2.988998 | -0.857386 | 0.1403172E+00 | 0.5536427E+00 | 0.1039517E+01 | 0.4715939E+01 | 0.3260730E-01 | 0.2010632E+00 | -0.2637157E+00 | -0.6265250E-01 |
| 95 | 2.781690 | -0.576438 | -1.799468 | 0.1447273E+00 | 0.6112860E+00 | 0.1186423E+01 | 0.4497309E+01 | 0.8532360E-02 | 0.2164286E+00 | -0.2800357E+00 | -0.6360710E-01 |
| 99 | 2.993981 | -0.858555 | 1.988201 | 0.1436250E+00 | 0.5677043E+00 | 0.1096058E+01 | 0.4781243E+01 | 0.3448140E-01 | 0.2077146E+00 | -0.2735030E+00 | -0.6578848E-01 |
| 101 | 2.882362 | -0.004538 | 0.000043 | 0.5416193E-02 | 0.2172579E-01 | 0.6434545E-03 | 0.5298194E+00 | 0.3275419E+01 | 0.4100579E-02 | -0.2769711E-02 | 0.1330868E-02 |
| 103 | 3.216710 | -0.081612 | -3.193689 | 0.2565189E+00 | 0.9279706E+00 | 0.3541862E+01 | 0.7690324E+01 | 0.1378086E-02 | 0.4520116E+00 | -0.6720305E+00 | -0.2200189E+00 |
| 104 | 3.211365 | 0.058151 | 3.201035 | 0.2566803E+00 | 0.9275017E+00 | 0.3543717E+01 | 0.7702282E+01 | 0.1695909E-02 | 0.4522452E+00 | -0.6726151E+00 | -0.2203698E+00 |
| 105 | 3.207631 | 3.200508 | 0.064304 | 0.2564209E+00 | 0.9272190E+00 | 0.3537699E+01 | 0.7691654E+01 | 0.1218205E-02 | 0.4516968E+00 | -0.6715889E+00 | -0.2198921E+00 |
| 107 | -2.973952 | -0.851808 | -2.003957 | 0.1452426E+00 | 0.5730566E+00 | 0.1119040E+01 | 0.4825832E+01 | 0.3877841E-01 | 0.2107376E+00 | -0.2782110E+00 | -0.6747341E-01 |
| 111 | -1.973545 | -0.870993 | -3.020213 | 0.1555703E+00 | 0.6089055E+00 | 0.1293085E+01 | 0.5092619E+01 | 0.4605529E-01 | 0.2306894E+00 | -0.3091524E+00 | -0.7846303E-01 |
| 112 | -2.981956 | 0.860377 | 1.979439 | 0.1361676E+00 | 0.5404418E+00 | 0.9795639E+00 | 0.4595374E+01 | 0.4375019E-01 | 0.1935541E+00 | -0.2519978E+00 | -0.5844368E-01 |
| 114 | -1.711266 | -0.544668 | -1.749777 | 0.4839801E-01 | 0.2001312E+00 | 0.9624335E-01 | 0.2213151E+01 | 0.1356392E-01 | 0.5181021E-01 | -0.5358763E-01 | -0.1777422E-02 |
| 116 | 1.740158 | 0.526946 | -1.729803 | 0.4711521E-01 | 0.1939494E+00 | 0.8980044E-01 | 0.2183701E+01 | 0.1238975E-01 | 0.4997188E-01 | -0.5145641E-01 | -0.1484530E-02 |
| 122 | 0.847034 | -2.984186 | 1.989092 | 0.1412941E+00 | 0.5582470E+00 | 0.1056988E+01 | 0.4731441E+01 | 0.3213176E-01 | 0.2030959E+00 | -0.2666300E+00 | -0.6353413E-01 |
| 123 | 0.524139 | -1.717307 | 1.728436 | 0.4640125E-01 | 0.1908295E+00 | 0.8659642E-01 | 0.2163633E+01 | 0.1160258E-01 | 0.4900847E-01 | -0.5030956E-01 | -0.1301086E-02 |
| 126 | 1.989234 | -0.852424 | 2.986390 | 0.1424121E+00 | 0.5619398E+00 | 0.1072934E+01 | 0.4762498E+01 | 0.3425555E-01 | 0.2051665E+00 | -0.2698481E+00 | -0.6468156E-01 |
| 127 | 3.203022 | -3.214430 | -0.052657 | 0.2569956E+00 | 0.9257265E+00 | 0.3545108E+01 | 0.7732856E+01 | 0.1147667E-02 | 0.4525590E+00 | -0.6736864E+00 | -0.2211274E+00 |
| 128 | 2.774971 | 1.803383 | 0.562853 | 0.1409466E+00 | 0.5951376E+00 | 0.1119515E+01 | 0.4419979E+01 | 0.9039677E-02 | 0.2087936E+00 | -0.2688028E+00 | -0.6000919E-01 |
| 129 | -2.730505 | 1.790839 | -0.552866 | 0.1651083E+00 | 0.6988803E+00 | 0.1571277E+01 | 0.4899577E+01 | 0.1546245E-01 | 0.2591558E+00 | -0.3435916E+00 | -0.8443574E-01 |
| 130 | -2.953576 | 1.977163 | 0.838613 | 0.1497890E+00 | 0.5818827E+00 | 0.1174749E+01 | 0.5003157E+01 | 0.3305194E-01 | 0.2182826E+00 | -0.2910945E+00 | -0.7281189E-01 |
| 132 | -1.785505 | 0.551778 | -2.780360 | 0.1432046E+00 | 0.6066924E+00 | 0.1161680E+01 | 0.4452182E+01 | 0.8993323E-02 | 0.2136614E+00 | -0.2756498E+00 | -0.6198833E-01 |
| 133 | -1.737859 | 0.545249 | 1.710473 | 0.4410190E-01 | 0.1798687E+00 | 0.7583440E-01 | 0.2109047E+01 | 0.1179504E-01 | 0.4578444E-01 | -0.4660169E-01 | -0.8172560E-03 |
| 134 | -1.988526 | 0.857887 | 2.980449 | 0.1406521E+00 | 0.5553125E+00 | 0.1044414E+01 | 0.4720481E+01 | 0.3040308E-01 | 0.2017747E+00 | -0.2647212E+00 | -0.6294654E-01 |
| 138 | -0.844679 | -1.996561 | -2.998350 | 0.1308939E+00 | 0.5173969E+00 | 0.8939152E+00 | 0.4494227E+01 | 0.2542986E-01 | 0.1831203E+00 | -0.2368914E+00 | -0.5377106E-01 |
| 139 | -0.524286 | -1.732884 | -1.732901 | 0.4667457E-01 | 0.1917088E+00 | 0.8760871E-01 | 0.2174895E+01 | 0.1500745E-01 | 0.4932423E-01 | -0.5072127E-01 | -0.1397041E-02 |
| 140 | 1.726601 | -0.528357 | 1.728174 | 0.4611709E-01 | 0.1896410E+00 | 0.8529693E-01 | 0.2155018E+01 | 0.1251896E-01 | 0.4863515E-01 | -0.4986005E-01 | -0.1224904E-02 |
| 141 | -0.569689 | -1.795526 | 2.774787 | 0.1388984E+00 | 0.5869420E+00 | 0.1086087E+01 | 0.4373679E+01 | 0.7201472E-02 | 0.2047860E+00 | -0.2628365E+00 | -0.5805051E-01 |
| 143 | -0.538880 | 1.801080 | -2.775352 | 0.1396385E+00 | 0.5903606E+00 | 0.1099358E+01 | 0.4387037E+01 | 0.1004094E-01 | 0.2063073E+00 | -0.2650245E+00 | -0.5871719E-01 |
| 144 | -0.531287 | 1.734909 | 1.714239 | 0.4443634E-01 | 0.1805757E+00 | 0.7696560E-01 | 0.2127408E+01 | 0.1821895E-01 | 0.4610255E-01 | -0.4706117E-01 | -0.9586186E-03 |
| 145 | 0.847881 | -1.981225 | 2.986659 | 0.1417671E+00 | 0.5592490E+00 | 0.1062450E+01 | 0.4749348E+01 | 0.3365097E-01 | 0.2038777E+00 | -0.2679431E+00 | -0.6406541E-01 |
| 146 | 0.568152 | -1.808401 | -2.770494 | 0.1416684E+00 | 0.5970300E+00 | 0.1127777E+01 | 0.4443635E+01 | 0.7218057E-02 | 0.2100460E+00 | -0.2708345E+00 | -0.6078849E-01 |
| 148 | 1.805359 | 2.771942 | 0.558906 | 0.1396507E+00 | 0.5882421E+00 | 0.1094166E+01 | 0.4403473E+01 | 0.8621190E-02 | 0.2059699E+00 | -0.2648792E+00 | -0.5890935E-01 |
| 149 | 2.775423 | -1.815896 | -0.556564 | 0.1387154E+00 | 0.5863004E+00 | 0.1082399E+01 | 0.4368852E+01 | 0.8330576E-02 | 0.2044442E+00 | -0.2623133E+00 | -0.5786911E-01 |
| 150 | 2.990494 | -1.994932 | 0.859259 | 0.1424368E+00 | 0.5634255E+00 | 0.1076544E+01 | 0.4751314E+01 | 0.3328982E-01 | 0.2054464E+00 | -0.2700364E+00 | -0.6459003E-01 |
| 151 | -1.713356 | 1.728730 | 0.509268 | 0.5692838E-01 | 0.2341611E+00 | 0.1378567E+00 | 0.2479210E+01 | 0.1091759E-01 | 0.6321577E-01 | -0.6789128E-01 | -0.4675509E-02 |
| 152 | 0.557189 | 1.723629 | -1.743051 | 0.4793914E-01 | 0.1982321E+00 | 0.9406201E-01 | 0.2199157E+01 | 0.1135615E-01 | 0.5120299E-01 | -0.5284796E-01 | -0.1644973E-02 |
| 153 | 2.993241 | 1.985214 | -0.855478 | 0.1410149E+00 | 0.5548461E+00 | 0.1047717E+01 | 0.4744776E+01 | 0.3312145E-01 | 0.2021669E+00 | -0.2656222E+00 | -0.6345535E-01 |
| 154 | -2.777340 | -0.557007 | 1.802876 | 0.1427729E+00 | 0.6022893E+00 | 0.1148817E+01 | 0.4462218E+01 | 0.8178779E-02 | 0.2123626E+00 | -0.2741529E+00 | -0.6179031E-01 |
| 155 | -3.180287 | 0.062586 | -3.218184 | 0.2568507E+00 | 0.9332772E+00 | 0.3564685E+01 | 0.7663086E+01 | 0.3612357E-02 | 0.4535372E+00 | -0.6737551E+00 | -0.2202179E+00 |
| 156 | -3.211346 | -0.055498 | 3.198599 | 0.2571615E+00 | 0.9257827E+00 | 0.3550798E+01 | 0.7740707E+01 | 0.1286822E-02 | 0.4528893E+00 | -0.6743329E+00 | -0.2214436E+00 |
| 157 | -1.809376 | -0.557263 | 2.775365 | 0.1450018E+00 | 0.6114745E+00 | 0.1189316E+01 | 0.4510146E+01 | 0.8613600E-02 | 0.2168224E+00 | -0.2807761E+00 | -0.6395376E-01 |
| 158 | -0.849985 | -2.987485 | -1.991759 | 0.1426616E+00 | 0.5623297E+00 | 0.1075700E+01 | 0.4773103E+01 | 0.3553816E-01 | 0.2055574E+00 | -0.2705323E+00 | -0.6497493E-01 |
| 159 | -0.531421 | 2.760394 | -1.805708 | 0.1264348E+00 | 0.5278978E+00 | 0.8773526E+00 | 0.4157584E+01 | 0.1155740E-01 | 0.1794321E+00 | -0.2268898E+00 | -0.4745766E-01 |
| 160 | -0.843612 | 1.988372 | 2.983871 | 0.1438066E+00 | 0.5693040E+00 | 0.1098085E+01 | 0.4777861E+01 | 0.3564203E-01 | 0.2082196E+00 | -0.2741133E+00 | -0.6589365E-01 |
| 161 | -0.844354 | 2.976544 | 1.978075 | 0.1272162E+00 | 0.5048501E+00 | 0.8448996E+00 | 0.4392262E+01 | 0.4075568E-01 | 0.1765348E+00 | -0.2268570E+00 | -0.5032224E-01 |
| 162 | 0.876272 | 2.985945 | -2.000028 | 0.1448000E+00 | 0.5708437E+00 | 0.1111787E+01 | 0.4819962E+01 | 0.3695893E-01 | 0.2097842E+00 | -0.2768574E+00 | -0.6707323E-01 |
| 163 | 0.572691 | -2.784656 | -1.801910 | 0.1458880E+00 | 0.6158678E+00 | 0.1206916E+01 | 0.4523679E+01 | 0.8413741E-02 | 0.2187275E+00 | -0.2834880E+00 | -0.6476052E-01 |
| 164 | 1.809246 | -0.568209 | -2.769128 | 0.1397074E+00 | 0.5882320E+00 | 0.1093683E+01 | 0.4406531E+01 | 0.8277069E-02 | 0.2060413E+00 | -0.2650246E+00 | -0.5898328E-01 |
| 165 | 0.477520 | 0.473489 | -0.486275 | 0.1892088E+00 | 0.5308702E+00 | 0.1451576E+01 | 0.8094568E+01 | 0.3252792E-03 | 0.2675269E+00 | -0.4023363E+00 | -0.1348094E+00 |
| 166 | -0.005174 | -2.883536 | -0.007752 | 0.5454052E-02 | 0.2186479E-01 | 0.6568557E-03 | 0.5325985E+00 | 0.2988599E+01 | 0.4129347E-02 | -0.2792496E-02 | 0.1336851E-02 |
| 167 | 1.985114 | -2.992747 | 0.859892 | 0.1441365E+00 | 0.5700023E+00 | 0.1104214E+01 | 0.4790269E+01 | 0.3512173E-01 | 0.2087697E+00 | -0.2750389E+00 | -0.6626915E-01 |
| 168 | 2.997402 | 0.844763 | -1.985918 | 0.1425275E+00 | 0.5615950E+00 | 0.1073245E+01 | 0.4771861E+01 | 0.3613411E-01 | 0.2052597E+00 | -0.2701207E+00 | -0.6486096E-01 |
| 169 | 2.776441 | 0.559787 | 1.804952 | 0.1414611E+00 | 0.5975881E+00 | 0.1128029E+01 | 0.4428666E+01 | 0.7484057E-02 | 0.2098696E+00 | -0.2703421E+00 | -0.6047256E-01 |
| 170 | -2.740566 | 0.552747 | -1.806461 | 0.1166569E+00 | 0.4840852E+00 | 0.7323958E+00 | 0.3964685E+01 | 0.1465695E-01 | 0.1606494E+00 | -0.2002775E+00 | -0.3962811E-01 |
| 171 | -2.776747 | -1.793478 | 0.559051 | 0.1401649E+00 | 0.5916547E+00 | 0.1105716E+01 | 0.4404974E+01 | 0.8317127E-02 | 0.2072018E+00 | -0.2664899E+00 | -0.5928810E-01 |
| 172 | 0.079839 | -3.213894 | -3.196927 | 0.2566535E+00 | 0.9277827E+00 | 0.3543939E+01 | 0.7698609E+01 | 0.1898535E-02 | 0.4522403E+00 | -0.6725349E+00 | -0.2202946E+00 |
| 173 | 2.002180 | 0.843949 | -2.992398 | 0.1339727E+00 | 0.5285371E+00 | 0.9389437E+00 | 0.4573318E+01 | 0.2772921E-01 | 0.1888048E+00 | -0.2454754E+00 | -0.5667058E-01 |
| 174 | 1.812464 | 0.563989 | 2.779912 | 0.1351495E+00 | 0.5712227E+00 | 0.1024365E+01 | 0.4293700E+01 | 0.7575440E-02 | 0.1973979E+00 | -0.2519901E+00 | -0.5459223E-01 |
| 175 | -0.072679 | -3.194067 | 3.202911 | 0.2565600E+00 | 0.9274412E+00 | 0.3541333E+01 | 0.7696768E+01 | 0.1243150E-02 | 0.4520027E+00 | -0.6721451E+00 | -0.2201424E+00 |
| 176 | 0.467122 | -0.461750 | 0.462329 | 0.1896268E+00 | 0.5290608E+00 | 0.1449172E+01 | 0.8152182E+01 | 0.2225869E-02 | 0.2678851E+00 | -0.4035051E+00 | -0.1356199E+00 |
| 177 | 1.807423 | -2.783877 | -0.557910 | 0.1383794E+00 | 0.5851403E+00 | 0.1077795E+01 | 0.4359859E+01 | 0.8775319E-02 | 0.2038204E+00 | -0.2613558E+00 | -0.5753535E-01 |
| 178 | -0.041256 | 3.196367 | -3.213609 | 0.2567018E+00 | 0.9312171E+00 | 0.3555397E+01 | 0.7672622E+01 | 0.1931115E-02 | 0.4529061E+00 | -0.6730078E+00 | -0.2201018E+00 |
| 179 | 0.073177 | 3.204592 | 3.200494 | 0.2573347E+00 | 0.9274181E+00 | 0.3559596E+01 | 0.7735736E+01 | 0.2035183E-02 | 0.4534972E+00 | -0.6751400E+00 | -0.2216427E+00 |
| 180 | -0.024548 | 0.033675 | 2.892762 | 0.5417412E-02 | 0.2173366E-01 | 0.6444394E-03 | 0.5298262E+00 | 0.3844545E+01 | 0.4102071E-02 | -0.2770727E-02 | 0.1331344E-02 |
| 181 | -4.259797 | 3.817218 | -0.822914 | 0.3261394E+00 | -0.1823783E+01 | 0.6380052E+01 | -0.5838646E+01 | 0.2117130E-02 | 0.1397204E+00 | -0.7353866E+00 | -0.5956661E+00 |
| 182 | -3.191975 | 3.199366 | -0.104375 | 0.1786775E+00 | 0.6977039E+00 | 0.1769734E+01 | 0.5598328E+01 | 0.1141262E+00 | 0.2790329E+00 | -0.3836399E+00 | -0.1046070E+00 |
| 183 | 0.576997 | 1.803303 | 2.784719 | 0.1496172E+00 | 0.6301200E+00 | 0.1271291E+01 | 0.4611324E+01 | 0.9500124E-02 | 0.2260903E+00 | -0.2946506E+00 | -0.6856032E-01 |
| 184 | 0.570930 | 2.768196 | 1.804972 | 0.1424891E+00 | 0.6015505E+00 | 0.1143540E+01 | 0.4452907E+01 | 0.7498947E-02 | 0.2118688E+00 | -0.2733499E+00 | -0.6148116E-01 |
| 185 | -0.568169 | -2.764475 | 1.802023 | 0.1404275E+00 | 0.5928524E+00 | 0.1109639E+01 | 0.4409812E+01 | 0.7559728E-02 | 0.2077407E+00 | -0.2672684E+00 | -0.5952763E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.311136 | -0.031321 | -0.028948 | 0.4897505E-02 | 0.2032209E-01 | 0.1982047E-03 | 0.4789274E+00 | -0.3580541E+00 | 0.3792548E-02 | -0.2504574E-02 | 0.1287974E-02 |
| 59 | 0.011040 | 0.004286 | -2.318872 | 0.4943285E-02 | 0.2015489E-01 | 0.1982857E-03 | 0.4904470E+00 | -0.3073961E+00 | 0.3771019E-02 | -0.2503316E-02 | 0.1267703E-02 |
| 73 | -1.107266 | -1.086344 | 1.102629 | 0.5298989E-02 | 0.2050014E-01 | 0.1527743E-03 | 0.5413914E+00 | -0.3192344E-01 | 0.3879132E-02 | -0.2633228E-02 | 0.1245903E-02 |
| 74 | -0.026164 | 0.037846 | 2.299935 | 0.4665821E-02 | 0.1889377E-01 | 0.1668642E-03 | 0.4751616E+00 | -0.2814380E+00 | 0.3523028E-02 | -0.2322614E-02 | 0.1200414E-02 |
| 83 | 1.112344 | -1.117889 | -1.101256 | 0.5402042E-02 | 0.2089104E-01 | 0.1582610E-03 | 0.5485922E+00 | -0.2113721E-01 | 0.3959368E-02 | -0.2695975E-02 | 0.1263393E-02 |
| 88 | 1.098332 | 1.100638 | 1.112183 | 0.5311994E-02 | 0.2053150E-01 | 0.1532245E-03 | 0.5427774E+00 | -0.5760428E-01 | 0.3886251E-02 | -0.2639628E-02 | 0.1246623E-02 |
| 98 | 2.322405 | -0.004869 | -0.000641 | 0.4764056E-02 | 0.1940671E-01 | 0.1832659E-03 | 0.4789492E+00 | -0.2941097E+00 | 0.3621736E-02 | -0.2391794E-02 | 0.1229941E-02 |
| 115 | -1.088808 | 1.099319 | -1.127382 | 0.5569936E-02 | 0.2207789E-01 | 0.1763197E-03 | 0.5462682E+00 | -0.2035231E+00 | 0.4182168E-02 | -0.2844862E-02 | 0.1337306E-02 |
| 119 | 0.004663 | -2.312625 | -0.003171 | 0.4761265E-02 | 0.1938523E-01 | 0.1807168E-03 | 0.4790116E+00 | -0.3006680E+00 | 0.3617778E-02 | -0.2389248E-02 | 0.1228530E-02 |
| 142 | 0.036818 | 2.305039 | -0.021440 | 0.4993271E-02 | 0.2064529E-01 | 0.2020748E-03 | 0.4868935E+00 | -0.3392473E+00 | 0.3859718E-02 | -0.2558113E-02 | 0.1301605E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | 1.739084 | 1.738611 | 1.742447 | 0.1247252E-01 | 0.6331099E-01 | 0.2659463E-02 | 0.7301150E+00 | -0.1243232E+01 | 0.1247785E-01 | -0.9127942E-02 | 0.3349903E-02 |
| 62 | -0.536290 | -1.649494 | 0.522756 | 0.9017601E-02 | 0.3504428E-01 | 0.9948563E-03 | 0.7682120E+00 | -0.1463639E+01 | 0.6962439E-02 | -0.5163809E-02 | 0.1798630E-02 |
| 64 | -1.646036 | 0.505488 | -0.568393 | 0.9447271E-02 | 0.3785607E-01 | 0.1147270E-02 | 0.7685196E+00 | -0.1449258E+01 | 0.7521558E-02 | -0.5579100E-02 | 0.1942459E-02 |
| 65 | -1.028610 | 2.161775 | 1.401051 | 0.3002017E-01 | 0.1200459E+00 | 0.1788496E-01 | 0.1664516E+01 | -0.2625223E+01 | 0.2833341E-01 | -0.2665535E-01 | 0.1678063E-02 |
| 67 | 0.531413 | 1.661313 | 0.515881 | 0.9058413E-02 | 0.3509462E-01 | 0.9997218E-03 | 0.7729050E+00 | -0.1465899E+01 | 0.6979304E-02 | -0.5184953E-02 | 0.1794352E-02 |
| 70 | -0.173796 | -0.177495 | -2.867595 | 0.5576975E-02 | 0.2300473E-01 | 0.5803766E-03 | 0.5253644E+00 | -0.2574245E+01 | 0.4337699E-02 | -0.2924216E-02 | 0.1413483E-02 |
| 72 | -0.522038 | 0.535029 | -1.657046 | 0.9352422E-02 | 0.3630371E-01 | 0.1084950E-02 | 0.7880172E+00 | -0.1483042E+01 | 0.7242616E-02 | -0.5409304E-02 | 0.1833311E-02 |
| 75 | -0.558122 | -0.501763 | 1.647390 | 0.8721576E-02 | 0.3375840E-01 | 0.9169659E-03 | 0.7543210E+00 | -0.1455367E+01 | 0.6687428E-02 | -0.4935256E-02 | 0.1752172E-02 |
| 76 | 0.164928 | -0.156069 | 2.885710 | 0.5371370E-02 | 0.2215481E-01 | 0.5406330E-03 | 0.5124132E+00 | -0.2589134E+01 | 0.4165485E-02 | -0.2792269E-02 | 0.1373217E-02 |
| 77 | 0.537282 | -0.529332 | -1.661339 | 0.9247944E-02 | 0.3585040E-01 | 0.1051192E-02 | 0.7831791E+00 | -0.1474965E+01 | 0.7144955E-02 | -0.5327308E-02 | 0.1817647E-02 |
| 79 | 0.189329 | 0.184881 | -2.869406 | 0.5558594E-02 | 0.2299591E-01 | 0.5681989E-03 | 0.5226821E+00 | -0.2353716E+01 | 0.4333465E-02 | -0.2917954E-02 | 0.1415511E-02 |
| 80 | -1.662970 | -0.522826 | 0.514939 | 0.8916319E-02 | 0.3452237E-01 | 0.9637896E-03 | 0.7652828E+00 | -0.1461512E+01 | 0.6854535E-02 | -0.5078478E-02 | 0.1776057E-02 |
| 81 | -0.140888 | 0.149992 | 2.891166 | 0.5404866E-02 | 0.2212704E-01 | 0.5789308E-03 | 0.5183997E+00 | -0.3828544E+01 | 0.4165784E-02 | -0.2799807E-02 | 0.1365976E-02 |
| 84 | 0.164710 | -2.879287 | 0.162684 | 0.5416072E-02 | 0.2233090E-01 | 0.5549031E-03 | 0.5154435E+00 | -0.2703932E+01 | 0.4201412E-02 | -0.2820101E-02 | 0.1381312E-02 |
| 85 | -0.165066 | -2.876150 | -0.167994 | 0.5421875E-02 | 0.2234465E-01 | 0.5598086E-03 | 0.5160463E+00 | -0.2823132E+01 | 0.4204562E-02 | -0.2822960E-02 | 0.1381601E-02 |
| 86 | 1.305705 | 1.157064 | -2.179730 | 0.2920437E-01 | 0.1190607E+00 | 0.2048593E-01 | 0.1602967E+01 | -0.6646402E+01 | 0.2779554E-01 | -0.2582591E-01 | 0.1969625E-02 |
| 89 | 1.658319 | -0.540720 | -0.535138 | 0.9002686E-02 | 0.3478583E-01 | 0.9889763E-03 | 0.7717872E+00 | -0.1473840E+01 | 0.6916274E-02 | -0.5136091E-02 | 0.1780183E-02 |
| 90 | 1.275921 | 2.168278 | -1.195072 | 0.2942589E-01 | 0.1211300E+00 | 0.2153246E-01 | 0.1595551E+01 | -0.8752043E+01 | 0.2824122E-01 | -0.2619993E-01 | 0.2041286E-02 |
| 92 | 2.175362 | 1.240038 | -1.214711 | 0.2963680E-01 | 0.1230488E+00 | 0.2254601E-01 | 0.1589479E+01 | -0.1267268E+02 | 0.2865744E-01 | -0.2655269E-01 | 0.2104752E-02 |
| 96 | 1.658053 | 0.536723 | 0.525744 | 0.9029331E-02 | 0.3512844E-01 | 0.1000014E-02 | 0.7680336E+00 | -0.1464060E+01 | 0.6978899E-02 | -0.5175688E-02 | 0.1803211E-02 |
| 97 | 2.877249 | -0.163558 | 0.159081 | 0.5386414E-02 | 0.2216867E-01 | 0.5527842E-03 | 0.5144854E+00 | -0.2890997E+01 | 0.4170006E-02 | -0.2797844E-02 | 0.1372162E-02 |
| 100 | 2.876492 | 0.153363 | -0.157854 | 0.5387035E-02 | 0.2217088E-01 | 0.5534280E-03 | 0.5145331E+00 | -0.2910964E+01 | 0.4170465E-02 | -0.2798211E-02 | 0.1372254E-02 |
| 102 | 1.221207 | -1.212903 | 2.165532 | 0.2921454E-01 | 0.1212027E+00 | 0.2179902E-01 | 0.1575551E+01 | -0.1187978E+02 | 0.2815717E-01 | -0.2601365E-01 | 0.2143516E-02 |
| 106 | -2.162932 | -1.277940 | -1.173124 | 0.2961766E-01 | 0.1218200E+00 | 0.2166961E-01 | 0.1603783E+01 | -0.7964941E+01 | 0.2844388E-01 | -0.2643275E-01 | 0.2011130E-02 |
| 108 | 0.541603 | -1.658646 | -0.535680 | 0.8903620E-02 | 0.3439855E-01 | 0.9636275E-03 | 0.7662151E+00 | -0.1469479E+01 | 0.6831287E-02 | -0.5062937E-02 | 0.1768350E-02 |
| 109 | -2.884842 | -0.187423 | -0.195759 | 0.5524852E-02 | 0.2323689E-01 | 0.5546728E-03 | 0.5120389E+00 | -0.2018623E+01 | 0.4368572E-02 | -0.2927923E-02 | 0.1440649E-02 |
| 110 | -1.742088 | -1.728307 | 1.737613 | 0.1248084E-01 | 0.6338614E-01 | 0.2664896E-02 | 0.7300599E+00 | -0.1240838E+01 | 0.1249251E-01 | -0.9138485E-02 | 0.3354025E-02 |
| 113 | -1.136290 | -1.314368 | -2.185339 | 0.2885759E-01 | 0.1163729E+00 | 0.1921033E-01 | 0.1607662E+01 | -0.5302412E+01 | 0.2719082E-01 | -0.2528843E-01 | 0.1902394E-02 |
| 117 | 0.513543 | 0.563305 | 1.652418 | 0.8612474E-02 | 0.3323530E-01 | 0.8863413E-03 | 0.7502858E+00 | -0.1452095E+01 | 0.6578216E-02 | -0.4847606E-02 | 0.1730610E-02 |
| 118 | -1.240795 | -2.161859 | -1.220967 | 0.2956531E-01 | 0.1227831E+00 | 0.2248522E-01 | 0.1586519E+01 | -0.1342221E+02 | 0.2858043E-01 | -0.2646508E-01 | 0.2115354E-02 |
| 120 | 1.245760 | -2.157744 | 1.197681 | 0.2861356E-01 | 0.1174625E+00 | 0.2030633E-01 | 0.1570363E+01 | -0.9529456E+01 | 0.2726288E-01 | -0.2516012E-01 | 0.2102759E-02 |
| 121 | -0.495305 | 1.654922 | -0.561383 | 0.9484206E-02 | 0.3765402E-01 | 0.1134288E-02 | 0.7776845E+00 | -0.1448953E+01 | 0.7495793E-02 | -0.5578081E-02 | 0.1917712E-02 |
| 124 | 1.738849 | -1.745200 | -1.737945 | 0.1246205E-01 | 0.6326632E-01 | 0.2654797E-02 | 0.7296079E+00 | -0.1241878E+01 | 0.1246770E-01 | -0.9118827E-02 | 0.3348876E-02 |
| 125 | 2.160588 | -1.258065 | 1.189362 | 0.2846838E-01 | 0.1165020E+00 | 0.1989031E-01 | 0.1569945E+01 | -0.8695755E+01 | 0.2703790E-01 | -0.2495031E-01 | 0.2087597E-02 |
| 131 | -1.716538 | 1.734271 | -1.732152 | 0.1272815E-01 | 0.6477102E-01 | 0.2801192E-02 | 0.7382011E+00 | -0.1256951E+01 | 0.1278742E-01 | -0.9382089E-02 | 0.3405334E-02 |
| 135 | -0.151317 | 2.878143 | 0.168816 | 0.5784181E-02 | 0.2416495E-01 | 0.6651650E-03 | 0.5314924E+00 | -0.3109725E+01 | 0.4562637E-02 | -0.3084036E-02 | 0.1478601E-02 |
| 136 | -2.156723 | 1.054871 | 1.384938 | 0.3011298E-01 | 0.1204021E+00 | 0.1861701E-01 | 0.1668151E+01 | -0.2931401E+01 | 0.2843571E-01 | -0.2677091E-01 | 0.1664802E-02 |
| 137 | -1.256516 | 1.208705 | 2.142049 | 0.2845632E-01 | 0.1164199E+00 | 0.2015457E-01 | 0.1569943E+01 | -0.1111998E+02 | 0.2701884E-01 | -0.2493271E-01 | 0.2086132E-02 |
| 147 | 0.220074 | 2.886992 | -0.208489 | 0.5674276E-02 | 0.2385970E-01 | 0.5813230E-03 | 0.5213535E+00 | -0.1988677E+01 | 0.4494922E-02 | -0.3024920E-02 | 0.1470002E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 123 | 1 | 13 | 2.397010 | 2.398769 | 27 |
| 2 | 141 | 1 | 24 | 1.941192 | 1.941578 | 26 |
| 3 | 185 | 1 | 26 | 1.937188 | 1.937545 | 23 |
| 4 | 145 | 1 | 33 | 1.945670 | 1.946379 | 26 |
| 5 | 122 | 1 | 39 | 1.946633 | 1.947331 | 25 |
| 6 | 175 | 1 | 41 | 1.718793 | 1.718795 | 20 |
| 7 | 139 | 2 | 14 | 2.395622 | 2.397271 | 27 |
| 8 | 146 | 2 | 21 | 1.934114 | 1.934465 | 23 |
| 9 | 163 | 2 | 28 | 1.921987 | 1.922332 | 23 |
| 10 | 138 | 2 | 36 | 1.976808 | 1.977531 | 25 |
| 11 | 158 | 2 | 37 | 1.943458 | 1.944138 | 23 |
| 12 | 172 | 2 | 42 | 1.718676 | 1.718678 | 21 |
| 13 | 152 | 3 | 15 | 2.383502 | 2.385206 | 27 |
| 14 | 143 | 3 | 23 | 1.939286 | 1.939680 | 25 |
| 15 | 159 | 3 | 25 | 1.979990 | 1.980404 | 23 |
| 16 | 91 | 3 | 34 | 1.919992 | 1.920654 | 26 |
| 17 | 162 | 3 | 40 | 1.937523 | 1.938188 | 23 |
| 18 | 178 | 3 | 43 | 1.718480 | 1.718487 | 21 |
| 19 | 144 | 4 | 16 | 2.418779 | 2.420222 | 27 |
| 20 | 183 | 4 | 22 | 1.912313 | 1.912664 | 23 |
| 21 | 184 | 4 | 27 | 1.931817 | 1.932167 | 23 |
| 22 | 160 | 4 | 35 | 1.939706 | 1.940380 | 23 |
| 23 | 161 | 4 | 38 | 1.987472 | 1.987854 | 23 |
| 24 | 179 | 4 | 44 | 1.717676 | 1.717680 | 22 |
| 25 | 69 | 5 | 13 | 2.417676 | 2.419490 | 27 |
| 26 | 149 | 5 | 18 | 1.941784 | 1.942136 | 23 |
| 27 | 177 | 5 | 28 | 1.942545 | 1.942899 | 23 |
| 28 | 150 | 5 | 29 | 1.943265 | 1.943967 | 26 |
| 29 | 167 | 5 | 39 | 1.938718 | 1.939423 | 27 |
| 30 | 127 | 5 | 45 | 1.718202 | 1.718204 | 20 |
| 31 | 87 | 6 | 15 | 2.393200 | 2.394923 | 31 |
| 32 | 128 | 6 | 20 | 1.935729 | 1.936075 | 23 |
| 33 | 148 | 6 | 27 | 1.939545 | 1.939901 | 23 |
| 34 | 153 | 6 | 31 | 1.948128 | 1.948797 | 23 |
| 35 | 94 | 6 | 40 | 1.949751 | 1.950424 | 23 |
| 36 | 105 | 6 | 46 | 1.719006 | 1.719011 | 22 |
| 37 | 151 | 7 | 16 | 2.306645 | 2.308019 | 27 |
| 38 | 129 | 7 | 19 | 1.875021 | 1.875610 | 23 |
| 39 | 66 | 7 | 25 | 1.896348 | 1.896874 | 24 |
| 40 | 130 | 7 | 32 | 1.926590 | 1.927444 | 24 |
| 41 | 68 | 7 | 38 | 1.903066 | 1.903968 | 25 |
| 42 | 182 | 7 | 47 | 1.850077 | 1.851840 | 27 |
| 43 | 63 | 8 | 14 | 2.395971 | 2.397674 | 27 |
| 44 | 171 | 8 | 17 | 1.937928 | 1.938283 | 23 |
| 45 | 61 | 8 | 26 | 1.933182 | 1.933578 | 25 |
| 46 | 57 | 8 | 30 | 1.952896 | 1.953579 | 23 |
| 47 | 58 | 8 | 37 | 1.948445 | 1.949150 | 25 |
| 48 | 55 | 8 | 48 | 1.718983 | 1.718985 | 21 |
| 49 | 114 | 9 | 14 | 2.379607 | 2.381338 | 27 |
| 50 | 170 | 9 | 19 | 2.012683 | 2.013089 | 25 |
| 51 | 132 | 9 | 23 | 1.929201 | 1.929629 | 25 |
| 52 | 107 | 9 | 30 | 1.936338 | 1.937021 | 23 |
| 53 | 111 | 9 | 36 | 1.909072 | 1.909665 | 23 |
| 54 | 155 | 9 | 49 | 1.718204 | 1.718208 | 21 |
| 55 | 133 | 10 | 16 | 2.421074 | 2.422506 | 27 |
| 56 | 154 | 10 | 17 | 1.930906 | 1.931259 | 23 |
| 57 | 157 | 10 | 24 | 1.924606 | 1.924953 | 23 |
| 58 | 112 | 10 | 32 | 1.960638 | 1.961135 | 25 |
| 59 | 134 | 10 | 35 | 1.948702 | 1.949399 | 26 |
| 60 | 156 | 10 | 50 | 1.717956 | 1.717958 | 20 |
| 61 | 140 | 11 | 13 | 2.399472 | 2.401246 | 27 |
| 62 | 169 | 11 | 20 | 1.934243 | 1.934648 | 24 |
| 63 | 174 | 11 | 22 | 1.951794 | 1.952141 | 23 |
| 64 | 99 | 11 | 29 | 1.939951 | 1.940605 | 23 |
| 65 | 126 | 11 | 33 | 1.943913 | 1.944622 | 25 |
| 66 | 104 | 11 | 51 | 1.718614 | 1.718621 | 24 |
| 67 | 116 | 12 | 15 | 2.391321 | 2.392973 | 27 |
| 68 | 95 | 12 | 18 | 1.925142 | 1.925486 | 23 |
| 69 | 164 | 12 | 21 | 1.939574 | 1.939925 | 23 |
| 70 | 168 | 12 | 31 | 1.943787 | 1.944500 | 25 |
| 71 | 173 | 12 | 34 | 1.967996 | 1.968695 | 23 |
| 72 | 103 | 12 | 52 | 1.718860 | 1.718864 | 22 |
| 73 | 176 | 13 | 53 | 1.689429 | 1.689430 | 21 |
| 74 | 78 | 14 | 53 | 1.690874 | 1.690877 | 24 |
| 75 | 165 | 15 | 53 | 1.690174 | 1.690176 | 24 |
| 76 | 71 | 16 | 53 | 1.702097 | 1.702112 | 22 |
| 77 | 101 | 18 | 20 | 3.264730 | 3.274538 | 35 |
| 78 | 82 | 21 | 23 | 3.247191 | 3.256843 | 35 |
| 79 | 180 | 22 | 24 | 3.263762 | 3.274016 | 35 |
| 80 | 93 | 25 | 27 | 3.220847 | 3.230712 | 35 |
| 81 | 166 | 26 | 28 | 3.259952 | 3.269565 | 35 |
| 82 | 181 | 47 | 54 | 0.982257 | 0.982558 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 45328.70 |
| System | 1710.12 |
| Elapsed | 48004.69 |
Report data
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